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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)11.40 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)580.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity550.3kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.91 ± 0.20NBIECompton, Reinhardt, et al., 1978G2MP2 calculations indicate an EA of ca. 0.6 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.404 ± 0.014PIClay, Walters, et al., 1994LL
11.76 ± 0.02PIWang and Leroi, 1983LBLHLM
11.7PEBock, Wittmann, et al., 1982LBLHLM
11.82 ± 0.02EIMarriott and Craggs, 1956RDSH
11.89 ± 0.10EIJacobson, Steigman, et al., 1956RDSH
12.3 ± 0.3EIDibeler, Reese, et al., 1956RDSH
12.4PEBock, Wittmann, et al., 1982Vertical value; LBLHLM
12.08 ± 0.05PECvitas, Gusten, et al., 1977Vertical value; LLK
12.10PEUehara, Saito, et al., 1973Vertical value; LLK
12.0PEDoucet, Sauvageau, et al., 1973Vertical value; LLK
12.12 ± 0.02PECradock, Ebsworth, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
Br+15.69 ± 0.02?EIClay, Walters, et al., 1994LL
Br+16.7 ± 0.1?EIMarriott and Craggs, 1956RDSH
C+33. ± 1.?EIDibeler, Reese, et al., 1956RDSH
CBrF2+14.01 ± 0.06FPIClay, Walters, et al., 1994LL
CF2Br+15.0 ± 0.1FEIMarriott and Craggs, 1956RDSH
CF2Br+15.0 ± 0.7FEIDibeler, Reese, et al., 1956RDSH
CF+22.9 ± 0.5?EIDibeler, Reese, et al., 1956RDSH
CF2+18.02 ± 0.13?PIClay, Walters, et al., 1994LL
CF2+18. ± 0.?EIMarriott and Craggs, 1956RDSH
CF3+11.56 ± 0.02BrPIClay, Walters, et al., 1994LL
CF3+11.71BrPINoutary, 1968RDSH
F+29. ± 1.?EIDibeler, Reese, et al., 1956RDSH


Go To: Top, Gas phase ion energetics data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, . [all data]

Compton, Reinhardt, et al., 1978
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization between alkali atoms and some methane derivatives: Electron affinities for CH3NO2, CF3I, and CF3Br, J. Chem. Phys., 1978, 68, 4360. [all data]

Clay, Walters, et al., 1994
Clay, J.T.; Walters, E.A.; Grover, J.R.; Willcox, M.V., Photoionization of gas-phase bromotrifluoromethane and its comlexes with methanol: State dependence of intracluster reactions, J. Chem. Phys., 1994, 101, 2069. [all data]

Wang and Leroi, 1983
Wang, F.C.-Y.; Leroi, G.E., Photoionization and fragmentation of halogenated methanes, Ann. Isr. Phys. Soc., 1983, 6, 210. [all data]

Bock, Wittmann, et al., 1982
Bock, H.; Wittmann, J.; Mintzer, J.; Russow, J., Ni/Pd-katalysierte gasphasen-bromierung von trifluormethan, Chem. Ber., 1982, 115, 2346. [all data]

Marriott and Craggs, 1956
Marriott, J.; Craggs, J.D., Ionization and dissociation by electron impact. I. Trifluoromethyl halides, J. Electron., 1956, 1, 405. [all data]

Jacobson, Steigman, et al., 1956
Jacobson, A.; Steigman, J.; Strakna, R.A.; Friedland, S.S., Appearance potential study of CBrF3, J. Chem. Phys., 1956, 24, 637. [all data]

Dibeler, Reese, et al., 1956
Dibeler, V.H.; Reese, R.M.; Mohler, F.L., Ionization and dissociation of the trifluoromethyl halides by electron impact, J. Res. NBS, 1956, 57, 113. [all data]

Cvitas, Gusten, et al., 1977
Cvitas, J.; Gusten, H.; Klasinc, L.; Novadj, I.; Vancik, H., Photoelectron spectra of bromo- iodotrifluoromethane, Z. Naturforsch. A:, 1977, 32, 1528. [all data]

Uehara, Saito, et al., 1973
Uehara, Y.; Saito, N.; Yonezawa, T., Ionization potentials of trifluoromethyl and methyl halides by photoelectron spectroscopy and calculations by extended Hucket and CNDO/2 methods, Chem. Lett., 1973, 495. [all data]

Doucet, Sauvageau, et al., 1973
Doucet, J.; Sauvageau, P.; Sandorfy, C., Vacuum ultraviolet and photoelectron spectra of fluoro-chloro derivatives of methane, J. Chem. Phys., 1973, 58, 3708. [all data]

Cradock, Ebsworth, et al., 1973
Cradock, S.; Ebsworth, E.A.V.; Whiteford, R.A., Photoelectron spectra of some simple fluorosilanes, J. Chem. Soc. Dalton Trans., 1973, 22, 2401. [all data]

Noutary, 1968
Noutary, C.J., Mass spectrometric study of some fluorocarbons and trifluoromethyl halides, J.Res. NBS, 1968, 72A, 479. [all data]


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